Materials Data on Li2LuUS4 by Materials Project

Abstract

Li2ULuS4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, edges with four equivalent US6 octahedra, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.70 Å) and two longer (2.81 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent US6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, edges with four equivalent US6 octahedra, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.70 Å) and two longer (2.74 Å) Li–S bond lengths. U3+ is bonded to six S2- atoms to form US6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.70 Å) and two longer (2.75 Å) U–S bond lengths. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent US6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.68 Å) and four longer (2.70 Å) Lu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+, one U3+, and two equivalent Lu3+ atoms to form SLi3Lu2U octahedra that share corners with six SLi3Lu2U octahedra and edges with twelve SLi3LuU2 octahedra. The corner-sharing octahedral tilt angles are 0°. The S–U bond length is 2.75 Å. In the second S2- site, S2- is bonded to three Li1+, two equivalent U3+, and one Lu3+ atom to form SLi3LuU2 octahedra that share corners with six equivalent SLi3LuU2 octahedra and edges with twelve SLi3Lu2U octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Lu bond length is 2.68 Å. In the third S2- site, S2- is bonded to three Li1+, one U3+, and two equivalent Lu3+ atoms to form SLi3Lu2U octahedra that share corners with six SLi3Lu2U octahedra and edges with twelve SLi3LuU2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to three Li1+, two equivalent U3+, and one Lu3+ atom to form SLi3LuU2 octahedra that share corners with six equivalent SLi3LuU2 octahedra and edges with twelve SLi3Lu2U octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Li bond length is 2.81 Å. In the fifth S2- site, S2- is bonded to three Li1+, one U3+, and two equivalent Lu3+ atoms to form SLi3Lu2U octahedra that share corners with six SLi3Lu2U octahedra and edges with twelve SLi3LuU2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.70 Å) and one longer (2.74 Å) S–Li bond lengths. Both S–Lu bond lengths are 2.70 Å.